Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.798 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe2N2O |
Band Gap2.459 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 355.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 272.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 355.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 323.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 226.3 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 321.2 |
BN (mp-984) | <1 1 1> | <1 1 1> | 274.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 299.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 323.3 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 275.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 355.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 53.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 295.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 302.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 107.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 45.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 239.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 221.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 137.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 201.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 129.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 53.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 201.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 152.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 129.3 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 295.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 228.6 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 229.4 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 161.7 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 161.7 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 204.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 258.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 129.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 194.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 152.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 299.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 299.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 53.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 274.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 45.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 258.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 201.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 129.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 91.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 73.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 97.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 76.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.08906 | -0.18025 | -0.28991 | 0.00000 | -0.00804 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.10135 | 0.00000 | 0.06497 |
-0.27477 | -0.36444 | 0.02598 | 0.00000 | 0.05904 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.51155 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
2.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.21 | 0.00 | -0.02 |
0.00 | 4.16 | 0.00 |
-0.02 | 0.00 | 4.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.48 | 0.00 | 0.30 |
0.00 | 7.91 | 0.00 |
0.30 | 0.00 | 10.09 |
Polycrystalline dielectric constant
εpoly∞
4.34
|
Polycrystalline dielectric constant
εpoly
8.50
|
Refractive Index n2.08 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge2N2O (mp-779457) | 0.4710 | 0.105 | 3 |
YbB4O7 (mp-752484) | 0.4685 | 0.000 | 3 |
Ge2N2O (mp-859876) | 0.4663 | 0.046 | 3 |
Ge2N2O (mp-777483) | 0.2359 | 0.069 | 3 |
CaB4O7 (mp-11000) | 0.5046 | 0.031 | 3 |
LiCo2(PO4)2 (mp-767254) | 0.6206 | 0.026 | 4 |
BaBe2Si2O7 (mp-12797) | 0.6043 | 0.000 | 4 |
LiCo2(PO4)2 (mp-767947) | 0.6339 | 0.450 | 4 |
LiCoSiO4 (mp-765142) | 0.4955 | 0.260 | 4 |
LiNi2(PO4)2 (mp-767470) | 0.6388 | 0.100 | 4 |
C2N3 (mp-1078791) | 0.1465 | 0.567 | 2 |
CeSe2 (mp-1080359) | 0.5820 | 0.507 | 2 |
LaAl2Si5N9O (mp-677482) | 0.7397 | 0.151 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d N O |
Final Energy/Atom-6.6754 eV |
Corrected Energy-69.5722 eV
Uncorrected energy = -66.7542 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -69.5722 eV
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)